(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole

C27H29N7O — CID 142538353

IUPAC(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
SMILESCc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@]54C)nc(CCc4ncccn4)n3)n2)c1
InChIInChI=1S/C27H29N7O/c1-19-5-3-6-20(17-19)21-9-15-34(32-21)26-18-25(33-14-10-22-27(33,2)11-16-35-22)30-24(31-26)8-7-23-28-12-4-13-29-23/h3-6,9,12-13,15,17-18,22H,7-8,10-11,14,16H2,1-2H3/t22-,27-/m1/s1
InChIKeyXTRKQIKJTPBUBW-AJTFRIOCSA-N
MW467.58 g/mol
LogP3.97
Rot. Bonds6

About (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole

(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole (PubChem CID 142538353) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
PubChem CID142538353
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
SMILESCc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@]54C)nc(CCc4ncccn4)n3)n2)c1
InChIInChI=1S/C27H29N7O/c1-19-5-3-6-20(17-19)21-9-15-34(32-21)26-18-25(33-14-10-22-27(33,2)11-16-35-22)30-24(31-26)8-7-23-28-12-4-13-29-23/h3-6,9,12-13,15,17-18,22H,7-8,10-11,14,16H2,1-2H3/t22-,27-/m1/s1
InChIKeyXTRKQIKJTPBUBW-AJTFRIOCSA-N
XLogP3.97
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

4-(5-Isopropyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4870355
US10214537, Example 16
CID 130363152
US10214537, Example 14
CID 130363738
US10214537, Example 17
CID 132210009
US10214537, Example 135
CID 132210051
2-(Oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 156821411
4-(5-Methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 3614066
4-[1-methyl-4-(2-methylpyrazol-3-yl)pyrazol-3-yl]-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 54583602
4-(1,1''-dimethyl-1H,1''H-4,4''-bipyrazol-3-yl)-N-(4-morpholinophenyl)pyridin-2-amine
CID 54586508
5-methyl-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-(3-morpholino-1H-1,2,4-triazol-1-yl)phenyl)pyridin-2-amine
CID 54587510
4-[3-[5-(4-Ethylphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 137655626
4-[[3-[5-(2-Methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methyl]morpholine
CID 155522306

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole (CID 142538353) is (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole is Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@]54C)nc(CCc4ncccn4)n3)n2)c1.
What is the InChIKey of (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The InChIKey is XTRKQIKJTPBUBW-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H29N7O/c1-19-5-3-6-20(17-19)21-9-15-34(32-21)26-18-25(33-14-10-22-27(33,2)11-16-35-22)30-24(31-26)8-7-23-28-12-4-13-29-23/h3-6,9,12-13,15,17-18,22H,7-8,10-11,14,16H2,1-2H3/t22-,27-/m1/s1.
What are the key properties of (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
(3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole has a molecular weight of 467.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-methyl-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(2-pyrimidin-2-ylethyl)pyrimidin-4-yl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole is sourced from PubChem (CID 142538353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).